CID 135711216

17518-98-8

Structural Information

Molecular Formula

C₈H₄BrClN₂O

SMILES

C1=C2C(=CC(=C1Cl)Br)N=CNC2=O

InChI

InChI=1S/C8H4BrClN2O/c9-5-2-7-4(1-6(5)10)8(13)12-3-11-7/h1-3H,(H,11,12,13)

InChIKey

RFCXXKWROOFQSI-UHFFFAOYSA-N

Compound name

7-bromo-6-chloro-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 257.91956 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.92684	142.4
[M+Na]+	280.90878	149.0
[M+NH4]+	275.95338	147.6
[M+K]+	296.88272	147.7
[M-H]-	256.91228	142.6
[M+Na-2H]-	278.89423	146.7
[M]+	257.91901	142.5
[M]-	257.92011	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe